(2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol

C16H31IO2Si — CID 11015096

IUPAC(2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol
SMILESCC(=C\I)/C(C)=C/[C@@H](C)[C@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H31IO2Si/c1-12(14(3)10-17)9-13(2)15(11-18)19-20(7,8)16(4,5)6/h9-10,13,15,18H,11H2,1-8H3/b12-9+,14-10+/t13-,15+/m1/s1
InChIKeyZGDBKESTQPPUMM-SKXMOWTRSA-N
MW410.41 g/mol
LogP5.29
Rot. Bonds6

About (2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol

(2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol (PubChem CID 11015096) has the molecular formula C16H31IO2Si and a molecular weight of 410.41 g/mol. Its IUPAC name is (2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol.

Molecular Properties

Compound Name(2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol
PubChem CID11015096
Molecular FormulaC16H31IO2Si
Molecular Weight410.41 g/mol
Exact Mass410.11
IUPAC Name(2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol
SMILESCC(=C\I)/C(C)=C/[C@@H](C)[C@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H31IO2Si/c1-12(14(3)10-17)9-13(2)15(11-18)19-20(7,8)16(4,5)6/h9-10,13,15,18H,11H2,1-8H3/b12-9+,14-10+/t13-,15+/m1/s1
InChIKeyZGDBKESTQPPUMM-SKXMOWTRSA-N
XLogP5.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol?
The IUPAC name of (2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol (CID 11015096) is (2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol.
What is the SMILES notation for (2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol?
The canonical SMILES for (2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol is CC(=C\I)/C(C)=C/[C@@H](C)[C@H](CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol?
The InChIKey is ZGDBKESTQPPUMM-SKXMOWTRSA-N. The full InChI is InChI=1S/C16H31IO2Si/c1-12(14(3)10-17)9-13(2)15(11-18)19-20(7,8)16(4,5)6/h9-10,13,15,18H,11H2,1-8H3/b12-9+,14-10+/t13-,15+/m1/s1.
What are the key properties of (2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol?
(2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol has a molecular weight of 410.41 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,5,6-trimethylhepta-4,6-dien-1-ol is sourced from PubChem (CID 11015096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).